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SimilarityMapsInCPP_Jan2014

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appveyor_tuning

build-documentation-update-for-c++17

dev/azure-windows-update

dev/build_java_win64

dev/support-azure-pipelines

dev/version-in-windows-dlls

feat/mol_interchange_options

fix/free-wilson-complicated-scaffolds

github8918

legacy/master

master

modern_cxx

revert-7217-docs_preview_builds

revert-7301-noCoordsAtropisomers

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templates_update_1e107fb

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2014_09_1beta1

2020_03_3

CanonicalizationPaper_Aug2015

KnimeNodes_2.4.0_Binary

KnimeNodes_Dec2014_Binary

KnimeNodes_Feb2015_Binary

Release_2010_09_1

Release_2010_12_1

Release_2010_12_1beta1

Release_2010_12_1beta3

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Release_2012_06_1beta1

Release_2012_09_1

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Release_2012_09_beta2

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Release_2013_01_1beta1

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Release_2013_09_1pre

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Release_2017_09_3

Release_2018_03_1

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Release_2018_09_1b1

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Release_2019_03_1

Release_2019_03_1b1

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Release_2019_03_3

Release_2019_03_4

Release_2019_09_1

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Release_2020_09_2

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Release_test_for_zenodo

inactive/premodern_master

Mono Color

• 6a764dc32a Avoid unnecessary matching (#8111) Nikitas Rontsis 2024-12-17 15:11:40 +00:00
• 6ff49d7924 Fixes #8096 (#8104) Greg Landrum 2024-12-16 16:59:13 +01:00
• 1c79002d7e Fixes #1670 (#8093) Greg Landrum 2024-12-15 05:58:20 +01:00
• 9e35270f41 Fixes #8092 (#8094) Greg Landrum 2024-12-15 05:58:03 +01:00
• d7cb68f63e Add drawMols3D() and improve documentation for IPythonConsole (#8083) Greg Landrum 2024-12-14 18:21:55 +01:00
• 26fa79b89a Fix empty results bug. (#8099) David Cosgrove 2024-12-14 17:21:29 +00:00
• 644296fe13 Add Molecular Interaction Fields (#7993) Greg Landrum 2024-12-14 17:08:43 +01:00
• 86b5335770 Allow fragments of aromatic rings to match in RascalMCES (#8088) David Cosgrove 2024-12-13 06:20:24 +00:00
• 802f9d2991 Fix #8027 (#8031) Paolo Tosco 2024-11-30 07:20:20 +01:00
• b0f48e8c9e Revert "Fix #8027 (#8031)" greg landrum 2024-12-19 09:36:58 +01:00
• 4773d1ba61 Synthon search fp bug (#8086) David Cosgrove 2024-12-12 17:24:01 +00:00
• 160991375c fixes #8060 (#8087) Greg Landrum 2024-12-12 18:13:29 +01:00
• 429008e561 Make sure that loggers can be enabled, disabled, captured and tee'd from MinimalLib (#7962) Paolo Tosco 2024-12-12 13:44:33 +01:00
• 7851770f99 avoid that map::at() throws an exception in case atomColourPalette includes neither 6 nor -1 (#8085) Paolo Tosco 2024-12-12 06:13:52 +01:00
• 3095fccb53 Fixes #8065 (#8066) Ricardo Rodriguez 2024-12-12 00:11:23 -05:00
• 1b79e6014c Resolve clashing atom labels in 2D drawing (#8074) David Cosgrove 2024-12-11 08:25:17 +00:00
• df3d0f1781 document H atoms in SMARTS (#8081) Greg Landrum 2024-12-10 04:40:55 +01:00
• f132c7f7cc update docs (#8080) Greg Landrum 2024-12-09 17:33:44 +01:00
• 79fa3a1fc8 Fix #4570 Segfault on Property Getters/Setters (#8042) Brian Kelley 2024-12-09 08:34:40 -05:00
• 5c9ecb4b21 chore: update .gitignore (#8055) Eisuke Kawashima 2024-12-05 16:36:26 +09:00
• 1919c30349 Getting Started with Contributing to RDKit (#7813) Rachael Pirie 2024-12-06 05:14:08 +00:00
• 7b2c9dfa58 Fix #8027 (#8031) Paolo Tosco 2024-11-30 07:20:20 +01:00
• f35f67b1c4 updated Morgan fingerprint generation to remove warnings (#8053) Marco Visani 2024-11-30 07:19:02 +01:00
• 1cd5b24e43 - str_to_c() should initialize len to 0 even if memory allocation fails (#8112) Paolo Tosco 2024-12-19 06:04:00 +01:00
• e77d4e3f6a allow specified chiral features to SSS match unspecified features (#8115) Greg Landrum 2024-12-18 20:37:17 +01:00
• 74fc77f959 normalizeDepiction() should always center coordinates on the coordinate centroid, irrespective of the canonicalize parameter (#8107) Paolo Tosco 2024-12-18 13:40:57 +01:00
• e589f173fd Use endian-aware read/write for length of string. (#8105) David Cosgrove 2024-12-18 04:14:11 +00:00
• ce35b3c25b SynthonSearch synth check (#8109) David Cosgrove 2024-12-18 04:12:07 +00:00
• e640915d4e Avoid unnecessary matching (#8111) Nikitas Rontsis 2024-12-17 15:11:40 +00:00
• 5aed3d886b Fixes #8096 (#8104) Greg Landrum 2024-12-16 16:59:13 +01:00
• 6dce5d4080 Fixes #1670 (#8093) Greg Landrum 2024-12-15 05:58:20 +01:00
• a4cdf5d21d Fixes #8092 (#8094) Greg Landrum 2024-12-15 05:58:03 +01:00
• b7de0585ca Add drawMols3D() and improve documentation for IPythonConsole (#8083) Greg Landrum 2024-12-14 18:21:55 +01:00
• 736e309f10 Fix empty results bug. (#8099) David Cosgrove 2024-12-14 17:21:29 +00:00
• c90cee9b77 Add Molecular Interaction Fields (#7993) Greg Landrum 2024-12-14 17:08:43 +01:00
• 6db3f982cb Allow fragments of aromatic rings to match in RascalMCES (#8088) David Cosgrove 2024-12-13 06:20:24 +00:00
• 403cd55e6a Synthon search fp bug (#8086) David Cosgrove 2024-12-12 17:24:01 +00:00
• 607912a579 fixes #8060 (#8087) Greg Landrum 2024-12-12 18:13:29 +01:00
• a6654c4f8f Make sure that loggers can be enabled, disabled, captured and tee'd from MinimalLib (#7962) Paolo Tosco 2024-12-12 13:44:33 +01:00
• 4431fb708c avoid that map::at() throws an exception in case atomColourPalette includes neither 6 nor -1 (#8085) Paolo Tosco 2024-12-12 06:13:52 +01:00
• c01ca64ac1 Fixes #8065 (#8066) Ricardo Rodriguez 2024-12-12 00:11:23 -05:00
• 578b56a7c5 Resolve clashing atom labels in 2D drawing (#8074) David Cosgrove 2024-12-11 08:25:17 +00:00
• 281f6c8eb1 document H atoms in SMARTS (#8081) Greg Landrum 2024-12-10 04:40:55 +01:00
• 4e320d9b81 update docs (#8080) Greg Landrum 2024-12-09 17:33:44 +01:00
• d985a44f26 Handle DOS files in SynthonSpaceSearch (#8075) David Cosgrove 2024-12-09 16:29:17 +00:00
• bd85b29d43 Fix #4570 Segfault on Property Getters/Setters (#8042) Brian Kelley 2024-12-09 08:34:40 -05:00
• 090dba9cc8 Getting Started with Contributing to RDKit (#7813) Rachael Pirie 2024-12-06 05:14:08 +00:00
• 5407a3f85b chore: update .gitignore (#8055) Eisuke Kawashima 2024-12-05 16:36:26 +09:00
• bd8289738d Fix #8027 (#8031) Paolo Tosco 2024-11-30 07:20:20 +01:00
• 7beee94603 updated Morgan fingerprint generation to remove warnings (#8053) Marco Visani 2024-11-30 07:19:02 +01:00
• 776d9ee677 tag release update release notes Release_2024_09_3 greg landrum 2024-11-29 13:31:01 +01:00
• b76122b510 Synthon fingerprint search (#8025) David Cosgrove 2024-11-29 12:07:32 +00:00
• bbac292b4c Synthon fingerprint search (#8025) David Cosgrove 2024-11-29 12:07:32 +00:00
• 1e9ec2f381 Fixed #7986 (#7987) Greg Landrum 2024-11-05 19:58:48 +01:00
• 8b7f773593 Improve doc string for ParseAbbreviations in python wrapper. (#8049) David Cosgrove 2024-11-28 12:54:04 +00:00
• 43229cf933 Synthon space2 (#8048) David Cosgrove 2024-11-28 12:12:35 +00:00
• 1d2fb5c5b5 Revert "Expose propertyFlags to CFFI and MinimalLib (#7960)" greg landrum 2024-11-28 08:49:49 +01:00
• b669cf2c4b Revert "implemented JSON parsers for SanitizeFlags and RemoveHsParameters for CFFI and MinimalLib (#8000)" greg landrum 2024-11-28 08:48:54 +01:00
• 603de6caab Revert "Expose molzip functionality to MinimalLib (#7959)" greg landrum 2024-11-28 08:46:41 +01:00
• 44da77fb31 Remove explicit default constructor from Compute2DCoordParameters (#8046) Dan Nealschneider 2024-11-27 23:29:44 -08:00
• 003225206d Remove explicit default constructor from Compute2DCoordParameters (#8046) Dan Nealschneider 2024-11-27 23:29:44 -08:00
• a6baf10807 [fix] issue #7572, precondition rootAtAtom if more than one fragment exists (#7811) Eric Boittier 2024-11-28 07:06:44 +01:00
• f2dc59d81b fixing the doc string in the shape alignment code (#8040) Jessica Braun 2024-11-26 17:13:46 +01:00
• 5af73489ed MergeQueryHs better detects hydrogens in OR queries (#8043) Brian Kelley 2024-11-25 22:44:32 -05:00
• 17c75bf219 remove no-op macros and dead code (pt 1) (#8012) Hussein Faara 2024-11-18 19:31:56 -08:00
• e9e13f6523 Fix shifting of a potentially negative number (#8014) Ricardo Rodriguez 2024-11-24 00:50:16 -05:00
• c2d0baf793 disable UBSAN builds in CI (#8030) Greg Landrum 2024-11-24 06:49:05 +01:00
• f420ea3fe9 improve defaults for the shape-based alignment (#8029) Greg Landrum 2024-11-23 03:58:04 +01:00
• b2111173fb Fix probe molecule transformation for ShapeAlign (#8016) Greg Landrum 2024-11-22 15:23:48 +01:00
• 5c7e881182 Fixes #8023 (#8024) Greg Landrum 2024-11-21 14:28:19 +01:00
• 9bc9bf2097 Make sure that FreeSASA can be built as DLL on Windows (#7985) Paolo Tosco 2024-11-20 16:17:11 +01:00
• 0baaf75353 Fix some minor issues reported by ubsan and the compiler (#8015) Ricardo Rodriguez 2024-11-20 03:09:22 -05:00
• 312dff466b fix #8019 (#8020) Paolo Tosco 2024-11-20 09:09:56 +01:00
• 72007c75fd Catch exceptions in MultithreadedMolSupplier callbacks (#7810) Ivan Tubert-Brohman 2024-11-19 11:22:25 -05:00
• 6a290ca52f Throw when attempting to normalize a Zero RDGeom::Point (#8008) Ricardo Rodriguez 2024-11-18 22:33:22 -05:00
• cf8dd5646c avoid division by zero (#8013) Ricardo Rodriguez 2024-11-18 22:32:44 -05:00
• 32ae3107cd look at y if x is very small (#8011) Ricardo Rodriguez 2024-11-17 00:22:25 -05:00
• 1580ba9109 SynthonSpace Search (#7978) David Cosgrove 2024-11-17 07:13:54 +00:00
• 5d1ab5d6b7 implemented JSON parsers for SanitizeFlags and RemoveHsParameters for CFFI and MinimalLib (#8000) Paolo Tosco 2024-11-16 05:16:25 +01:00
• b5fef2adac fix potential division by zero (#8007) Ricardo Rodriguez 2024-11-15 10:16:29 -05:00
• 6cb1a6ef71 expanded documentaiton in Chem and AllChem (#8004) Greg Landrum 2024-11-15 15:33:22 +01:00
• 778f2073a6 Expose tautomer scoring functions to python (#7994) Brian Kelley 2024-11-14 23:37:35 -05:00
• 00f85c3eb1 Fix for kekuleAtrop wedge error (#7992) tadhurst-cdd 2024-11-14 21:39:38 -06:00
• 13b94ffb7a Mol to smiles docs (#8005) David Cosgrove 2024-11-14 14:34:30 +00:00
• 984e12d5d6 fixes #8001 (#8002) Greg Landrum 2024-11-14 05:14:51 +01:00
• 1086ba089b Expose molzip functionality to MinimalLib (#7959) Paolo Tosco 2024-11-12 17:16:14 +01:00
• 80ef3adb41 Update SMILES parsing syntax error to include bad token position (#7979) Hussein Faara 2024-11-12 05:47:15 -08:00
• ff04e04ed3 Remove unused code from GraphMol/SmilesParse (#7996) Hussein Faara 2024-11-10 20:58:12 -08:00
• 432d99784e Fix incorrect CIP values for some aromatic atropisomers (#7957) tadhurst-cdd 2024-11-09 03:32:46 -06:00
• c17d091fc1 Fixes #7989 Incorrect benzyl deprotection reaction (#7990) Brian Kelley 2024-11-07 12:34:59 -05:00
• dbbd8c70b0 Fix for trimethylcyclohexane error (#7949) tadhurst-cdd 2024-11-06 23:15:32 -06:00
• 6f33d827aa Expose propertyFlags to CFFI and MinimalLib (#7960) Paolo Tosco 2024-11-07 06:08:27 +01:00
• 219faf20a0 Use .dylib on macOS for PostgreSQL 16+ (#7869) Michael Cho 2024-11-01 01:18:02 -04:00
• 176453987c Move CI builds to macos-14 (#7968) Greg Landrum 2024-10-31 18:15:46 +01:00
• 99a3280488 - remove deprecation warnings by switching MinimalLib to fingerprint generators (#7938) Paolo Tosco 2024-10-30 06:15:58 +01:00
• 5d4e806f3c Convert reaction fingerprinter to use FingerprintGenerators (#7931) Greg Landrum 2024-10-31 06:58:02 +01:00
• c821750712 GitHub 7865 haspropwithvaluequery leaks (#7872) Brian Kelley 2024-10-30 01:12:40 -04:00
• e35079c949 Allow inclusion of molecule names in ScaffoldNetwork (#7956) PatrickPenner 2024-10-30 05:11:30 +00:00
• 2dc0c7c6aa Fixes a regression introduced in #7582 which made all SWIG enums become type-unsafe (#7972) Paolo Tosco 2024-10-30 06:08:14 +01:00
• 8884e6e6ef One final round of mem errors (#7943) Ricardo Rodriguez 2024-10-29 01:46:43 -04:00